Binding information for 1d4i_ligand_4_243.mol2(FDBF00607)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1d4i_ligand_4_243.mol2 | 1d4i | 0.833333 | -6.44 | C(C)OCc1ccccc1 | 10 |
Structure and binding mode of 1d4i_ligand_4_243.mol2(FDBF00607)
Important binding residues for 1d4i_ligand_4_243.mol2(FDBF00607)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1d4i | LEU23 | -0.59 | 0.29 | -0.3 | -0.03 | -0.33 |
| 1d4i | GLY27 | -0.12 | 0.11 | -0.01 | -0.32 | -0.32 |
| 1d4i | ILE50 | -0.30 | 0.02 | -0.28 | -0.07 | -0.35 |
| 1d4i | PRO81 | -0.73 | -0.10 | -0.83 | 0.03 | -0.79 |
| 1d4i | VAL82 | -1.08 | 0.03 | -1.05 | -0.03 | -1.07 |
| 1d4i | GLY127 | -0.90 | -0.19 | -1.09 | 0.66 | -0.43 |
| 1d4i | ALA128 | -0.43 | -0.09 | -0.52 | 0.12 | -0.39 |
| 1d4i | GLY149 | -0.74 | -0.57 | -1.31 | 0.66 | -0.65 |
| 1d4i | ILE150 | -1.05 | -0.36 | -1.41 | 0.31 | -1.11 |
